LAMMPS (30 Jun 2020)
  using 1 OpenMP thread(s) per MPI task
units           real
dimension       3
boundary        p p p
atom_style      full

pair_style      lj/cut/coul/long 10.0
bond_style      harmonic
angle_style     harmonic

read_data       data.spce
  orthogonal box = (-0.031613 -0.023523 -0.085255) to (43.234352 44.939753 42.306533)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  8640 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  5760 bonds
  reading angles ...
  2880 angles
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.008 seconds
  read_data CPU = 0.028 seconds

molecule        h2omol H2O.txt
Read molecule template h2omol:
  1 molecules
  3 atoms with max type 2
  2 bonds with max type 1
  1 angles with max type 1
  0 dihedrals with max type 0
  0 impropers with max type 0

### Flexible SPC/E Potential Parameters ###
### Zhang et al., Fluid Phase Equilibria, 262 (2007) 210-216 ###
pair_coeff 1 1 0.1502629 3.1169
pair_coeff 1 2 0.0341116368 2.04845
pair_coeff 2 2 0.00774378 0.98

bond_coeff  1 176.864 0.9611
angle_coeff 1 42.1845 109.4712
kspace_style pppm 1.0e-4

fix mywidom all widom 10 20 0 29494 298 mol h2omol

fix 2 all nvt temp 298.0 298.0 100.0

neighbor 2.0 bin
neigh_modify delay 10 every 2 check yes


#run variables
timestep        0.5

thermo          10
thermo_style    custom step etotal pe temp press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3]

run             100
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:330)
  G vector (1/distance) = 0.2690183
  grid = 24 24 24
  stencil order = 5
  estimated absolute RMS force accuracy = 0.024843102
  estimated relative force accuracy = 7.4814263e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 29791 13824
WARNING: Fix Widom using full_energy option (src/MC/fix_widom.cpp:297)
0 atoms in group FixWidom:widom_exclusion_group:mywidom
0 atoms in group FixWidom:rotation_gas_atoms:mywidom
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:487)
Neighbor list info ...
  update every 2 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 29.66 | 29.66 | 29.66 Mbytes
Step TotEng PotEng Temp Press Volume Density f_mywidom[1] f_mywidom[2] f_mywidom[3] 
       0   -29703.973   -29703.973            0   -4764.5901    82468.116    1.9140713            0            0    82468.116 
      10   -29712.131   -31110.041    54.285179   -3154.4423    82468.116    1.9140713    241.93348 3.7366217e-178    82468.116 
      20   -29711.939   -32614.429    112.71273   -4216.1592    82468.116    1.9140713    16.095006 1.5716469e-12    82468.116 
      30   -29688.142   -32368.506    104.08688   -4093.6515    82468.116    1.9140713    5.7862327 5.7086352e-05    82468.116 
      40   -29662.343   -32252.144    100.57005   -1458.5339    82468.116    1.9140713    126.68071 1.2467216e-93    82468.116 
      50    -29646.78   -32837.635    123.91081   -4607.1155    82468.116    1.9140713    74.622397 1.8790479e-55    82468.116 
      60   -29628.968   -33001.229     130.9554   -4589.5296    82468.116    1.9140713    3.6575433 0.0020780497    82468.116 
      70    -29602.78    -32816.28    124.79023   -3082.1133    82468.116    1.9140713    13.983097 5.561247e-11    82468.116 
      80   -29577.552   -33141.454    138.39742   -6332.8138    82468.116    1.9140713     41.98931 1.6075608e-31    82468.116 
      90   -29550.865   -33792.115    164.70094   -4607.6419    82468.116    1.9140713    68.690681 4.2082269e-51    82468.116 
     100   -29515.107   -34052.782    176.21207   -3609.5709    82468.116    1.9140713    41.090597 7.3326206e-31    82468.116 
Loop time of 163.407 on 1 procs for 100 steps with 8640 atoms

Performance: 0.026 ns/day, 907.819 hours/ns, 0.612 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5495     | 8.5495     | 8.5495     |   0.0 |  5.23
Bond    | 0.031981   | 0.031981   | 0.031981   |   0.0 |  0.02
Kspace  | 2.3995     | 2.3995     | 2.3995     |   0.0 |  1.47
Neigh   | 5.0542     | 5.0542     | 5.0542     |   0.0 |  3.09
Comm    | 0.051965   | 0.051965   | 0.051965   |   0.0 |  0.03
Output  | 0.0018802  | 0.0018802  | 0.0018802  |   0.0 |  0.00
Modify  | 147.31     | 147.31     | 147.31     |   0.0 | 90.15
Other   |            | 0.003614   |            |       |  0.00

Nlocal:        8640.00 ave        8640 max        8640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        23499.0 ave       23499 max       23499 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3.27380e+06 ave  3.2738e+06 max  3.2738e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3273800
Ave neighs/atom = 378.91204
Ave special neighs/atom = 2.0000000
Neighbor list builds = 220
Dangerous builds = 0
Total wall time: 0:02:44
